(1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol

C21H21ClF2N4OS — CID 123747720

IUPAC(1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol
SMILESO[C@@H]1C[C@@H](Cl)[C@H](CCCc2ccc(-c3nn[nH]n3)s2)[C@H]1C=Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H21ClF2N4OS/c22-18-11-19(29)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(30-15)21-25-27-28-26-21/h4-10,16-19,29H,1-3,11H2,(H,25,26,27,28)/t16-,17-,18-,19-/m1/s1
InChIKeyRBBLTPOUVXFZBI-NCXUSEDFSA-N
MW450.94 g/mol
LogP4.85
Rot. Bonds7

About (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol

(1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol (PubChem CID 123747720) has the molecular formula C21H21ClF2N4OS and a molecular weight of 450.94 g/mol. Its IUPAC name is (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol
PubChem CID123747720
Molecular FormulaC21H21ClF2N4OS
Molecular Weight450.94 g/mol
Exact Mass450.11
IUPAC Name(1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol
SMILESO[C@@H]1C[C@@H](Cl)[C@H](CCCc2ccc(-c3nn[nH]n3)s2)[C@H]1C=Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H21ClF2N4OS/c22-18-11-19(29)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(30-15)21-25-27-28-26-21/h4-10,16-19,29H,1-3,11H2,(H,25,26,27,28)/t16-,17-,18-,19-/m1/s1
InChIKeyRBBLTPOUVXFZBI-NCXUSEDFSA-N
XLogP4.85
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol (CID 123747720) is (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol is O[C@@H]1C[C@@H](Cl)[C@H](CCCc2ccc(-c3nn[nH]n3)s2)[C@H]1C=Cc1cc(F)cc(F)c1.
What is the InChIKey of (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol?
The InChIKey is RBBLTPOUVXFZBI-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H21ClF2N4OS/c22-18-11-19(29)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(30-15)21-25-27-28-26-21/h4-10,16-19,29H,1-3,11H2,(H,25,26,27,28)/t16-,17-,18-,19-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol?
(1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol has a molecular weight of 450.94 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-4-chloro-2-[2-(3,5-difluorophenyl)ethenyl]-3-[3-[5-(2H-tetrazol-5-yl)thiophen-2-yl]propyl]cyclopentan-1-ol is sourced from PubChem (CID 123747720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).